GENERAL INFO

Title: 000063909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 F 1 N 4 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1869.98138613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7674 -1.8644 -2.1394 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9422 -212.4470 -203.9246 -3.8783 6.0278 11.9548

JOB |

Energies

Energy Value Units
SCF Done: -1869.98120295 Eh
Zero-point correction 0.437734 Eh
Thermal correction to Energy 0.465560 Eh
Thermal correction to Enthalpy 0.466504 Eh
Thermal correction to Gibbs Free Energy 0.375951 Eh
Sum of electronic and zero-point Energies -1869.543469 Eh
Sum of electronic and thermal Energies -1869.515643 Eh
Sum of electronic and thermal Enthalpies -1869.514699 Eh
Sum of electronic and thermal Free Energies -1869.605252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1386 3.0311 -1.4042 3.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4639 -201.6907 -215.2725 -7.4778 -5.8911 -8.8971

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